#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003093.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9003093
loop_
_publ_author_name
'Post, J. E.'
'Heaney, P. J.'
'Cahill, C. L.'
'Finger, L. W.'
_publ_section_title
;
 Woodruffite: A new Mn oxide structure with 3x4 tunnels
 Sample: at T = 100 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1697
_journal_page_last               1702
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'H20 Mn6.88 O19.36 Zn1.405'
_chemical_name_mineral           Woodruffite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.765
_cell_length_b                   2.8473
_cell_length_c                   9.559
_cell_volume                     672.579
_database_code_amcsd             0003182
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    3.949
_cod_original_formula_sum        'Mn6.88 Zn1.405 O19.36 H20'
_cod_database_code               9003093
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mn1 0.19980 0.00000 0.01420 1.00000 0.00600 Mn 0
Mn2 0.09200 0.50000 0.00590 1.00000 0.00300 Mn 0
Mn3 0.00940 0.00000 0.23560 0.94000 0.00400 Mn 0
Mn4 0.00000 0.50000 0.50000 1.00000 0.01200 Mn 0
Zn1 0.30260 -0.64390 0.48230 0.33000 0.06600 Zn 0
Zn2 0.00000 0.00000 0.00000 0.08500 ? Zn 0
O1 0.06450 0.00000 0.11170 1.00000 0.00400 O 0
O2 0.27270 0.00000 0.09930 1.00000 0.00500 O 0
O3 0.17660 0.50000 0.12360 1.00000 0.00900 O 0
O4 0.02880 0.50000 -0.15020 1.00000 0.00800 O 0
O5 0.04540 0.50000 0.34970 1.00000 0.01000 O 0
O6 0.13000 0.00000 -0.08200 1.00000 0.00400 O 0
O7 -0.03650 0.00000 0.39900 1.00000 0.01300 O 0
Wat1 0.23880 0.00000 0.61700 0.24000 0.08600 O 2
Wat2 0.34540 0.00000 0.61550 0.84000 0.04800 O 2
Wat3 0.26190 0.00000 0.38670 0.64000 0.07500 O 2
Wat4 0.36220 -0.68500 0.34990 0.48000 0.06300 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:27+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003182
